Simmiparib
4-[[4-fluoro-3-[5-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
Molecular Identity
Simmiparib
4-[[4-fluoro-3-[5-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
PubChem CID: 72736758
2D Structure
Properties
C23H18F4N6O2
Molecular Formula
486.40
Molecular Weight
g/mol
486.1427
Exact Mass
Da
2.2
XLogP
Drug-like (Lipinski: < 5)
92.5
TPSA
Good oral absorption (< 140 A²)
1
H-Bond Donors
9
H-Bond Acceptors
869
Complexity
SMILES
Canonical SMILES
SMILES: CC1CN(CC2=NN=C(N12)C(F)(F)F)C(=O)C3=C(C=CC(=C3)CC4=NNC(=O)C5=CC=CC=C54)FIsomeric SMILES
SMILES: CC1CN(CC2=NN=C(N12)C(F)(F)F)C(=O)C3=C(C=CC(=C3)CC4=NNC(=O)C5=CC=CC=C54)FSynonyms(11)
Simmiparib1551355-46-4orb1686813CHEMBL3907010SCHEMBL16812691QNQFPYADHVFRKQ-UHFFFAOYSA-NDA-77850MS-29034HY-115552CS-00877024-(4-fluoro-3-(5-methyl-3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)benzyl)phthalazin-1(2H)-one
Data from PubChem (NCBI)
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Drug Network
Trials and conditions connected to Simmiparib
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